PubChemLite - Nocardicin b (C23H24N4O9)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N/O)/C3=CC=C(C=C3)OCC[C@H](C(=O)O)N

InChI

InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18+/t16-,17+,19-/m1/s1

InChIKey

CTNZOGJNVIFEBA-TWTPMLPMSA-N

Compound name

(2R)-2-amino-4-[4-[(E)-C-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	501.16161	225.7
[M+Na]+	523.14355	224.5
[M+NH4]+	518.18815	220.4
[M+K]+	539.11749	227.0
[M-H]-	499.14705	221.6
[M+Na-2H]-	521.12900	221.8
[M]+	500.15378	222.0
[M]-	500.15488	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16161

225.7

[M+Na]+

523.14355

224.5

[M+NH4]+

518.18815

220.4

[M+K]+

539.11749

227.0

[M-H]-

499.14705

221.6

[M+Na-2H]-

521.12900

221.8

[M]+

500.15378

222.0

[M]-

500.15488

222.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nocardicin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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